N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

C21H23N5O2S — CID 95395725

IUPACN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N5O2S/c1-15(19(27)24-20-23-17-9-5-6-10-18(17)29-20)22-21(28)26-13-11-25(12-14-26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,28)(H,23,24,27)/t15-/m1/s1
InChIKeyHNKCGTWDDZCSAS-OAHLLOKOSA-N
MW409.52 g/mol
LogP3.16
Rot. Bonds4

About N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 95395725) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID95395725
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N5O2S/c1-15(19(27)24-20-23-17-9-5-6-10-18(17)29-20)22-21(28)26-13-11-25(12-14-26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,28)(H,23,24,27)/t15-/m1/s1
InChIKeyHNKCGTWDDZCSAS-OAHLLOKOSA-N
XLogP3.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53371206
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53369623
N-[(2R)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394943
ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 95395733
N-(1,3-benzothiazol-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 50875700
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368793
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605443
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52902639

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 95395725) is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is HNKCGTWDDZCSAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15(19(27)24-20-23-17-9-5-6-10-18(17)29-20)22-21(28)26-13-11-25(12-14-26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,28)(H,23,24,27)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 95395725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).