N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide

C29H42ClN5O3S2 — CID 167017484

IUPACN-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCSCC1)C1CCCCC1
InChIInChI=1S/C29H42ClN5O3S2/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,19-20,23-24H,3-8,11-14,16-18H2,1-2H3,(H,31,37)(H,32,36)(H,34,38)/t19?,23-,24?/m0/s1
InChIKeyHPLSMWNTCSQQIN-JWLIYLPMSA-N
MW608.27 g/mol
LogP4.25
Rot. Bonds12

About N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide

N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide (PubChem CID 167017484) has the molecular formula C29H42ClN5O3S2 and a molecular weight of 608.27 g/mol. Its IUPAC name is N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide
PubChem CID167017484
Molecular FormulaC29H42ClN5O3S2
Molecular Weight608.27 g/mol
Exact Mass607.24
IUPAC NameN-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCSCC1)C1CCCCC1
InChIInChI=1S/C29H42ClN5O3S2/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,19-20,23-24H,3-8,11-14,16-18H2,1-2H3,(H,31,37)(H,32,36)(H,34,38)/t19?,23-,24?/m0/s1
InChIKeyHPLSMWNTCSQQIN-JWLIYLPMSA-N
XLogP4.25
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.27
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide?
The IUPAC name of N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide (CID 167017484) is N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide.
What is the SMILES notation for N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide?
The canonical SMILES for N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCSCC1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide?
The InChIKey is HPLSMWNTCSQQIN-JWLIYLPMSA-N. The full InChI is InChI=1S/C29H42ClN5O3S2/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,19-20,23-24H,3-8,11-14,16-18H2,1-2H3,(H,31,37)(H,32,36)(H,34,38)/t19?,23-,24?/m0/s1.
What are the key properties of N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide?
N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide has a molecular weight of 608.27 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide is sourced from PubChem (CID 167017484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).