N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide

C29H35F3N6O3S — CID 163232216

IUPACN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
SMILESC[C@H]1CN(CC(F)(F)F)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C29H35F3N6O3S/c1-17-14-37(16-29(30,31)32)7-8-38(17)21-9-19(10-21)27(40)36-28-35-22-6-5-18(11-25(22)42-28)20-12-33-26(34-13-20)15-41-24-4-2-3-23(24)39/h5-6,11-13,17,19,21,23-24,39H,2-4,7-10,14-16H2,1H3,(H,35,36,40)/t17-,19?,21?,23-,24-/m0/s1
InChIKeyNKKYZAJWOUDPAA-FXVNTDMQSA-N
MW604.70 g/mol
LogP4.47
Rot. Bonds8

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide (PubChem CID 163232216) has the molecular formula C29H35F3N6O3S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
PubChem CID163232216
Molecular FormulaC29H35F3N6O3S
Molecular Weight604.70 g/mol
Exact Mass604.24
IUPAC NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
SMILESC[C@H]1CN(CC(F)(F)F)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C29H35F3N6O3S/c1-17-14-37(16-29(30,31)32)7-8-38(17)21-9-19(10-21)27(40)36-28-35-22-6-5-18(11-25(22)42-28)20-12-33-26(34-13-20)15-41-24-4-2-3-23(24)39/h5-6,11-13,17,19,21,23-24,39H,2-4,7-10,14-16H2,1H3,(H,35,36,40)/t17-,19?,21?,23-,24-/m0/s1
InChIKeyNKKYZAJWOUDPAA-FXVNTDMQSA-N
XLogP4.47
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
CID 59251739
US20240025893, Example b-04-41
CID 170674729
US20240025893, Example b-04-46
CID 170674803
US20240025893, Example a-03-01
CID 163232252
US20240025893, Example b-02-01
CID 168868188
US20240025893, Example a-01-02
CID 170076692
US20240025893, Example a-01-03
CID 170076697
US20240025893, Example a-01-12
CID 170076761
US20240025893, Example b-01-02
CID 170076865
US20240025893, Example b-02-04
CID 170076909
US20240025893, Example b-02-11
CID 170076951
US20240025893, Example b-02-12
CID 170076956

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide (CID 163232216) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide is C[C@H]1CN(CC(F)(F)F)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.
What is the InChIKey of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The InChIKey is NKKYZAJWOUDPAA-FXVNTDMQSA-N. The full InChI is InChI=1S/C29H35F3N6O3S/c1-17-14-37(16-29(30,31)32)7-8-38(17)21-9-19(10-21)27(40)36-28-35-22-6-5-18(11-25(22)42-28)20-12-33-26(34-13-20)15-41-24-4-2-3-23(24)39/h5-6,11-13,17,19,21,23-24,39H,2-4,7-10,14-16H2,1H3,(H,35,36,40)/t17-,19?,21?,23-,24-/m0/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 163232216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).