N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide

C30H39N5O5S — CID 170674673

IUPACN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide
SMILESCOc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N4CCOC[C@@H]4C(C)C)C3)sc12
InChIInChI=1S/C30H39N5O5S/c1-17(2)23-15-39-10-9-35(23)20-11-18(12-20)29(37)34-30-33-22-8-7-21(27(38-3)28(22)41-30)19-13-31-26(32-14-19)16-40-25-6-4-5-24(25)36/h7-8,13-14,17-18,20,23-25,36H,4-6,9-12,15-16H2,1-3H3,(H,33,34,37)/t18?,20?,23-,24+,25+/m1/s1
InChIKeyUXVAYZDOQNCCSM-GIWPWFKWSA-N
MW581.74 g/mol
LogP4.27
Rot. Bonds9

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide (PubChem CID 170674673) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide
PubChem CID170674673
Molecular FormulaC30H39N5O5S
Molecular Weight581.74 g/mol
Exact Mass581.27
IUPAC NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide
SMILESCOc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N4CCOC[C@@H]4C(C)C)C3)sc12
InChIInChI=1S/C30H39N5O5S/c1-17(2)23-15-39-10-9-35(23)20-11-18(12-20)29(37)34-30-33-22-8-7-21(27(38-3)28(22)41-30)19-13-31-26(32-14-19)16-40-25-6-4-5-24(25)36/h7-8,13-14,17-18,20,23-25,36H,4-6,9-12,15-16H2,1-3H3,(H,33,34,37)/t18?,20?,23-,24+,25+/m1/s1
InChIKeyUXVAYZDOQNCCSM-GIWPWFKWSA-N
XLogP4.27
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide (CID 170674673) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide is COc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N4CCOC[C@@H]4C(C)C)C3)sc12.
What is the InChIKey of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide?
The InChIKey is UXVAYZDOQNCCSM-GIWPWFKWSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-17(2)23-15-39-10-9-35(23)20-11-18(12-20)29(37)34-30-33-22-8-7-21(27(38-3)28(22)41-30)19-13-31-26(32-14-19)16-40-25-6-4-5-24(25)36/h7-8,13-14,17-18,20,23-25,36H,4-6,9-12,15-16H2,1-3H3,(H,33,34,37)/t18?,20?,23-,24+,25+/m1/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide?
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).